CID 135442840

Nsc659386

Structural Information

Molecular Formula
C18H14N2O2S
SMILES
C1=CC=C(C=C1)CNC(=S)/N=C/C2=C(C3=CC=CC=C3C2=O)O
InChI
InChI=1S/C18H14N2O2S/c21-16-13-8-4-5-9-14(13)17(22)15(16)11-20-18(23)19-10-12-6-2-1-3-7-12/h1-9,11,21H,10H2,(H,19,23)/b20-11+
InChIKey
QQERRTRIGOUGCJ-RGVLZGJSSA-N
Compound name
(3E)-1-benzyl-3-[(1-hydroxy-3-oxoinden-2-yl)methylidene]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

322.0776 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.08488 174.0
[M+Na]+ 345.06682 182.2
[M-H]- 321.07032 182.1
[M+NH4]+ 340.11142 191.2
[M+K]+ 361.04076 175.9
[M+H-H2O]+ 305.07486 166.9
[M+HCOO]- 367.07580 194.6
[M+CH3COO]- 381.09145 209.2
[M+Na-2H]- 343.05227 176.1
[M]+ 322.07705 176.3
[M]- 322.07815 176.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.